(Last updated April 2026)
Figure . The molecular diagram of Dicyanobenzene.
| REFCODE | TEPNIT |
|---|---|
| Formula | C8 H4 N2 |
| Common Name | 1,4-dicyanobenzene |
| IUPAC Systematic Name | 1,4-Dicyanobenzene |
| Other Names | |
| CSD Refcodes | TEPNIT06, TEPNIT16 |
| Search Identifier | A |
| Scientist | Sarah Barnett |
| Date | pre-2010 |
| Publication | No publication planned. |
| Energy model | 1 |
| Study_ID | 0 |
| Programs | MOLPAK, DMAREL (4.1.1) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\0-EarlySearches\\home\\louise_price.eminerals\\1,4-dicyanobenzene\\1,4-dicyanobenzene_fit |
| Potential Description | DMA + FIT |
| Intramolecular Description | MP2/6-31G(d,p) |
| Search Identifier | B |
| Scientist | Sarah Barnett |
| Date | pre-2010 |
| Publication | No publication planned. |
| Energy model | 1 |
| Study_ID | 1 |
| Programs | MOLPAK, DMACRYS (1.0.1) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\0-EarlySearches\\home\\louise_price.eminerals\\1,4-dicyanobenzene\\1,4-dicyanobenzene_will |
| Potential Description | DMA + Will01 |
| Intramolecular Description | MP2/6-31G(d,p) |
| Search Identifier | C |
| Scientist | Nizar Issa / Panos Karamertzanis |
| Date | 2012 |
| Publication | Issa N, Barnett SA, Mohamed S, Braun DE, Copley RCB, Tocher DA, Price SL 2012. CrystEngComm 14, 2454-2464. DOI: Open paper (10.1039/c2ce06325e) |
| Energy model | 1 |
| Study_ID | 20 |
| Programs | Rigid CrystalPredictor (1), DMACRYS (2.0.2) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\SuccinicAcidCocrystals\\Dicyanobenzene |
| Potential Description | Rigid CrystalPredictor + MP2 6-31G(d,p) DMA +FIT |
| Intramolecular Description | MP2/6-31G(d,p) |
 |  |
|---|---|
 |
Figure . Crystal energy landscape of Dicyanobenzene from previous work. Top left: Energy model A1. Bottom left: Energy model B1. Right: Energy model C1.
Table . Crystallographic information for CSD entries for Dicyanobenzene. Different polymorphs are coloured differently.
| REFCODE | space group | Z’ | a / Å | b / Å | c / Å | α / ° | β / ° | γ / ° | density / g cm-3 | Form |
|---|---|---|---|---|---|---|---|---|---|---|
| TEPNIT02 | P-1 | 0.5 | 3.839 | 6.579 | 7.333 | 114.48 | 93.59 | 96.97 | 1.2817 | triclinic polymorph |
| TEPNIT04 | P-1 | 0.5 | 3.847 | 6.585 | 7.322 | 114.5 | 93.600000 | 96.9 | 1.2797 | triclinic polymorph |
| TEPNIT05 | P-1 | 0.5 | 3.843 | 6.575 | 7.313 | 114.5 | 93.530000 | 96.990000 | 1.2847 | triclinic polymorph |
| TEPNIT06 | P21/c | 0.5 | 3.868 | 7.08 | 12.127 | 90.0 | 97.210000 | 90.0 | 1.2915 | monoclinic alpha polymorph |
| TEPNIT10 | P-1 | 0.5 | 7.31800 | 7.54400 | 3.841 | 80.45 | 93.570000 | 127.44000 | 1.2830 | triclinic polymorph |
| TEPNIT11 | P-1 | 0.5 | 3.843 | 6.575 | 7.313 | 114.5 | 93.530000 | 96.990000 | 1.2847 | triclinic polymorph |
| TEPNIT12 | P-1 | 0.5 | 3.852 | 6.589 | 7.331 | 114.521 | 93.568 | 96.948000 | 1.2760 | triclinic polymorph |
| TEPNIT13 | P-1 | 0.5 | 3.835 | 6.57600 | 7.3 | 114.64 | 93.51 | 96.88 | 1.2905 | triclinic polymorph |
| TEPNIT14 | P-1 | 0.5 | 3.781 | 6.45 | 7.27000 | 114.297 | 92.785000 | 97.812000 | 1.3380 | triclinic polymorph |
| TEPNIT15 | P-1 | 0.5 | 3.7944 | 6.4919 | 7.2854 | 114.209 | 92.982 | 97.655 | 1.3208 | None |
Table . Experimental information for CSD entries for Dicyanobenzene.
| REFCODE | space group | R factor | T / K | Year | Comments |
|---|---|---|---|---|---|
| TEPNIT02 | P-1 | 5.8 | None | 1978 | 10.1107/S056774087801016X |
| TEPNIT04 | P-1 | 3.7 | None | 1982 | None |
| TEPNIT05 | P-1 | 4.18 | None | 1984 | 10.1016/0022-2860(84)80251-3 |
| TEPNIT06 | P21/c | 5.0 | None | 1996 | 10.3891/acta.chem.scand.50-1164 |
| TEPNIT10 | P-1 | 6.9 | None | 1977 | 10.1107/S0567740877005950 |
| TEPNIT11 | P-1 | 4.26 | None | 1984 | 10.1016/0022-2860(84)80251-3 |
| TEPNIT12 | P-1 | 4.68 | 298 K | 2019 | 10.1002/anie.201905769 |
| TEPNIT13 | P-1 | 6.01 | 298 K | 2019 | 10.1002/anie.201905769 |
| TEPNIT14 | P-1 | 5.029 | 100.0 K | 2020 | 10.1021/acs.jpcc.0c01762 |
| TEPNIT15 | P-1 | 11.14 | 193 K | 2024 | None |
Make this table include whether polymorphs are solution-grown, sublimation grown, templated or otherwise. Add references.